GrEv
grevgen13@gmail.com
>Sorry for the delayed reply.
> Comment on MCSCF is still relevant for state-averaged MCSCF
>calculations, because computed reaction field as well as gradients
>on fragments corresponds to state-averaged density matrices
>i.e. they are not state-specific . This is a known limitation of
>present Firefly's EFP code which will be removed in future versions.
> As to DFT, sure it is possible to use it with EFP.
>
>
>Kind regards,
>Alex Granovsky
>On Thu Apr 14 '16 4:23pm, GrEv wrote
>------------------------------------
>>Hello,
>>I am interested in EFP calculations. As the manual says one can use EFP with SCFTYPE=RHF, MCSCF. At the same time, there is a comment that EFP with MCSCF is "a grey area". Is this comment still relevant? Also I guess one can use EFP with DFT, can't one?
>>Best regards,
>>Evgeniy